[QE-users] [SUSPECT ATTACHMENT REMOVED] Re: error in routine pw_readschemafile (1): xml data file not found

[Vivek Christhunathan]

Hi Lorenzo,

Yes, you are correct. I have to switch-off that tag for the scf calculation.

Thanks a million.

Kind Regards,

Vivek C


__________________________________

Vivek Christhunathan

PhD researcher

Mechanical Engineering

College of Engineering and Informatics

Room 2053

Alice Perry Engineering Building

National University of Ireland Galway

Ireland
E-mail: v.christhunathan1 at nuigalway.ie
Phone: +353 899811181, +91 9600752742



On Thu, Jul 16, 2020 at 6:18 PM Lorenzo Paulatto <paulatz at gmail.com> wrote:

> &control
> calculation = 'scf'
> restart_mode = 'from_scratch'
> prefix = '221TiO2'
> tstress = .true.
> tprnfor = .true.
> pseudo_dir = './'
> outdir = './out221TiO2'
> wf_collect=.true.
> forc_conv_thr = 1d-4
> *disk_io = 'none'*
> /
> If you ask the code to write nothing to disk, it will write nothing to
> disk, but you cannot do an nscf afterwards.
>
> kind regards
>
>
> On 7/16/20 12:41 PM, Vivek Christhunathan wrote:
>
> It happed because the attached files exceeded the file limit. Please find
> the attached zip file now. I hope I have given enough information now.
>
> Kind Regards,
>
> Vivek C
>
>
> __________________________________
>
> Vivek Christhunathan
>
> PhD researcher
>
> Mechanical Engineering
>
> College of Engineering and Informatics
>
> Room 2053
>
> Alice Perry Engineering Building
>
> National University of Ireland Galway
>
> Ireland
> E-mail: v.christhunathan1 at nuigalway.ie
> Phone: +353 899811181, +91 9600752742
>
>
>
> On Thu, Jul 16, 2020 at 11:35 AM Lorenzo Paulatto <paulatz at gmail.com>
> wrote:
>
>> > Did you receive my input and output files?
>> >
>>
>> Some, but still not enough to say anything.
>>
>> kind regards
>>
>> --
>> Lorenzo Paulatto - Paris
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.orghttps://lists.quantum-espresso.org/mailman/listinfo/users
>
> --
> Lorenzo Paulatto - Paris
>
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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